3-[(3,4-dichlorophenyl)methylsulfanyl]-N-(2-methoxy-5-nitrophenyl)propanamide

C17H16Cl2N2O4S — CID 8798879

IUPAC3-[(3,4-dichlorophenyl)methylsulfanyl]-N-(2-methoxy-5-nitrophenyl)propanamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)CCSCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H16Cl2N2O4S/c1-25-16-5-3-12(21(23)24)9-15(16)20-17(22)6-7-26-10-11-2-4-13(18)14(19)8-11/h2-5,8-9H,6-7,10H2,1H3,(H,20,22)
InChIKeyCKWVYQNQGTZXRB-UHFFFAOYSA-N
MW415.30 g/mol
LogP5.17
Rot. Bonds8

About 3-[(3,4-dichlorophenyl)methylsulfanyl]-N-(2-methoxy-5-nitrophenyl)propanamide

3-[(3,4-dichlorophenyl)methylsulfanyl]-N-(2-methoxy-5-nitrophenyl)propanamide (PubChem CID 8798879) has the molecular formula C17H16Cl2N2O4S and a molecular weight of 415.30 g/mol. Its IUPAC name is 3-[(3,4-dichlorophenyl)methylsulfanyl]-N-(2-methoxy-5-nitrophenyl)propanamide.

Molecular Properties

Compound Name3-[(3,4-dichlorophenyl)methylsulfanyl]-N-(2-methoxy-5-nitrophenyl)propanamide
PubChem CID8798879
Molecular FormulaC17H16Cl2N2O4S
Molecular Weight415.30 g/mol
Exact Mass414.02
IUPAC Name3-[(3,4-dichlorophenyl)methylsulfanyl]-N-(2-methoxy-5-nitrophenyl)propanamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)CCSCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H16Cl2N2O4S/c1-25-16-5-3-12(21(23)24)9-15(16)20-17(22)6-7-26-10-11-2-4-13(18)14(19)8-11/h2-5,8-9H,6-7,10H2,1H3,(H,20,22)
InChIKeyCKWVYQNQGTZXRB-UHFFFAOYSA-N
XLogP5.17
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.30
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(5-chloro-2-methoxyphenyl)-N-(2-methoxy-5-nitrophenyl)-4-oxobutanamide
CID 108797085
2-[(3,4-dichlorophenyl)methylsulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide
CID 17309830
(3,4-dichlorophenyl)methyl-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-methylazanium
CID 9251612
N-(4-chloro-2,5-dimethoxyphenyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 46422627
3-(2-methoxy-5-nitroanilino)-3-oxopropanoic acid
CID 62230736
2-(2,4-dichlorophenyl)-N-(2-methoxy-5-nitrophenyl)acetamide
CID 9268719
3-(3,4-diethoxyphenyl)-N-(2-methoxy-5-nitrophenyl)propanamide
CID 46764321
7-amino-N-(2-methoxy-5-nitrophenyl)heptanamide
CID 43426912
3-(4-ethylpiperazine-1,4-diium-1-yl)-N-(2-methoxy-5-nitrophenyl)propanamide
CID 5159522
2-(2-chloro-4-methylanilino)-N-(2-methoxy-5-nitrophenyl)acetamide
CID 9099396
3-[benzyl(methyl)amino]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 4285905
1-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-(2-methoxyphenyl)urea
CID 100747065

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dichlorophenyl)methylsulfanyl]-N-(2-methoxy-5-nitrophenyl)propanamide?
The IUPAC name of 3-[(3,4-dichlorophenyl)methylsulfanyl]-N-(2-methoxy-5-nitrophenyl)propanamide (CID 8798879) is 3-[(3,4-dichlorophenyl)methylsulfanyl]-N-(2-methoxy-5-nitrophenyl)propanamide.
What is the SMILES notation for 3-[(3,4-dichlorophenyl)methylsulfanyl]-N-(2-methoxy-5-nitrophenyl)propanamide?
The canonical SMILES for 3-[(3,4-dichlorophenyl)methylsulfanyl]-N-(2-methoxy-5-nitrophenyl)propanamide is COc1ccc([N+](=O)[O-])cc1NC(=O)CCSCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-[(3,4-dichlorophenyl)methylsulfanyl]-N-(2-methoxy-5-nitrophenyl)propanamide?
The InChIKey is CKWVYQNQGTZXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N2O4S/c1-25-16-5-3-12(21(23)24)9-15(16)20-17(22)6-7-26-10-11-2-4-13(18)14(19)8-11/h2-5,8-9H,6-7,10H2,1H3,(H,20,22).
What are the key properties of 3-[(3,4-dichlorophenyl)methylsulfanyl]-N-(2-methoxy-5-nitrophenyl)propanamide?
3-[(3,4-dichlorophenyl)methylsulfanyl]-N-(2-methoxy-5-nitrophenyl)propanamide has a molecular weight of 415.30 g/mol, XLogP of 5.17, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dichlorophenyl)methylsulfanyl]-N-(2-methoxy-5-nitrophenyl)propanamide is sourced from PubChem (CID 8798879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).